(2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol

C9H17F2IO — CID 155198944

IUPAC(2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol
SMILESCCCC[C@@H](C(C)I)[C@@H](O)C(F)F
InChIInChI=1S/C9H17F2IO/c1-3-4-5-7(6(2)12)8(13)9(10)11/h6-9,13H,3-5H2,1-2H3/t6?,7-,8+/m0/s1
InChIKeyLGHFDGDOBCSILR-ZHFSPANRSA-N
MW306.13 g/mol
LogP3.24
Rot. Bonds6

About (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol

(2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol (PubChem CID 155198944) has the molecular formula C9H17F2IO and a molecular weight of 306.13 g/mol. Its IUPAC name is (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol.

Molecular Properties

Compound Name(2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol
PubChem CID155198944
Molecular FormulaC9H17F2IO
Molecular Weight306.13 g/mol
Exact Mass306.03
IUPAC Name(2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol
SMILESCCCC[C@@H](C(C)I)[C@@H](O)C(F)F
InChIInChI=1S/C9H17F2IO/c1-3-4-5-7(6(2)12)8(13)9(10)11/h6-9,13H,3-5H2,1-2H3/t6?,7-,8+/m0/s1
InChIKeyLGHFDGDOBCSILR-ZHFSPANRSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol
CID 122598663
hexan-2-ol;zirconium
CID 174835617
hexan-2-ol;pentan-2-ol
CID 88680973
CID 172720711
CID 172720711
benzene;hexan-2-ol
CID 174579547
3-(3-methylbutan-2-yl)heptan-2-ol
CID 123642848
(2R)-heptan-2-ol
CID 6992611
heptan-2-ol;heptan-3-ol
CID 156500296
(5S,6R)-5-fluoro-6-iododecane
CID 15584091
2-methylhexane;propane
CID 143695748
butan-2-ol;pentane
CID 87560104
5-fluorononane
CID 14113820

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol?
The IUPAC name of (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol (CID 155198944) is (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol.
What is the SMILES notation for (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol?
The canonical SMILES for (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol is CCCC[C@@H](C(C)I)[C@@H](O)C(F)F.
What is the InChIKey of (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol?
The InChIKey is LGHFDGDOBCSILR-ZHFSPANRSA-N. The full InChI is InChI=1S/C9H17F2IO/c1-3-4-5-7(6(2)12)8(13)9(10)11/h6-9,13H,3-5H2,1-2H3/t6?,7-,8+/m0/s1.
What are the key properties of (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol?
(2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol has a molecular weight of 306.13 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol is sourced from PubChem (CID 155198944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).